4-[4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methoxypyridine

• ChemBase ID: 758153
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(ncc2)OC)CC1)Cc1ccccc1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-28-20-15-19(7-10-23-20)22(27)25-12-8-18(9-13-25)21-24-11-14-26(21)16-17-5-3-2-4-6-17/h2-7,10-11,14-15,18H,8-9,12-13,16H2,1H3
• InChIKey: SCMLQHREDRSRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methoxypyridine
• IUPAC Traditional name: 4-[4-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]-2-methoxypyridine
• Synonyms: 4-{[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-methoxypyridine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0514922
• LogD (pH = 7.4): 2.6846604
• Log P: 2.712798
• Molar Refractivity: 108.2506 cm^3
• Polarizability: 41.02563 Å^3
• Polar Surface Area: 60.25 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -3.94
• Polar Surface Area: 60.25 Å^2